2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

C22H26N4OS — CID 111703478

IUPAC2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1
InChIInChI=1S/C22H26N4OS/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26)
InChIKeyWURDZVLFFSBLOX-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.19
Rot. Bonds8

About 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703478) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703478
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1
InChIInChI=1S/C22H26N4OS/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26)
InChIKeyWURDZVLFFSBLOX-UHFFFAOYSA-N
XLogP4.19
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703477
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704564
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111898597
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704052
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111703478) is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1.
What is the InChIKey of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is WURDZVLFFSBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 394.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).